(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one

C11H12N2O — CID 697315

IUPAC(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyGHYQEUSBJOLBDF-JTQLQIEISA-N
MW188.23 g/mol
LogP1.35
Rot. Bonds2

About (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one

(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 697315) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID697315
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyGHYQEUSBJOLBDF-JTQLQIEISA-N
XLogP1.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-3-methyl-4-[(4-methylphenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98044997
(4R)-4-[(4-fluorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98106783
2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetic acid
CID 1403030
4-benzyl-3-ethylazetidin-2-one
CID 85185683
3-benzyl-4-methylazetidin-2-one
CID 55255467
5-benzyl-3-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 15149735
(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
CID 1163255
(3S,4S)-3-benzyl-4-propylazetidin-2-one
CID 11820200
2-benzyl-5-[fluoro(dimethyl)silyl]cyclohexane-1,3-dione
CID 555859
3-benzyl-1H-pyridine-2,4-dione
CID 70180981
5-benzyl-3-trimethylsilylpyrrolidin-2-one
CID 3024936
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one (CID 697315) is (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is GHYQEUSBJOLBDF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one?
(4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 188.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 697315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).